2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid

• ChemBase ID: 42067
• Molecular Formular: C16H13ClO3
• Molecular Mass: 288.72562
• Monoisotopic Mass: 288.05532196
• SMILES: C(CC(=O)c1ccccc1)(C(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(C(=O)O)CC(=O)c1ccccc1
• InChI: InChI=1S/C16H13ClO3/c17-13-8-4-7-12(9-13)14(16(19)20)10-15(18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)
• InChIKey: JPDTZXQICAHODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid
• IUPAC Traditional name: 2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid
• Synonyms: 2-(3-Chlorophenyl)-4-oxo-4-phenylbutanoic acid

Database IDs

• MDL Number: MFCD00664378
• PubChem SID: 162046830
• PubChem CID: 4263738

CALCULATED PROPERTIES

• Acid pKa: 3.9482715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0773866
• LogD (pH = 7.4): 0.4486066
• Log P: 3.636591
• Molar Refractivity: 76.8284 cm^3
• Polarizability: 29.721008 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161 °C; 159-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%